KEGG   DRUG: Bosutinib hydrateHelp
Entry
D09728                      Drug                                   

Name
Bosutinib hydrate (JAN);
Bosutinib monohydrate;
Bosulif (TN)
Product
Formula
C26H29Cl2N5O3. H2O
Exact mass
547.1753
Mol weight
548.4614
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Transporter substrate
 DG01913  BCRP substrate
Remark
Therapeutic category: 
ATC code: 
Chemical group: 
Activity
Antineoplastic, Src kinase inhibitor
  Disease
Chronic myeloid leukemia [DS:H00004]
Target
ABL1 [HSA:25] [KO:K06619];
SRC [HSA:6714] [KO:K05704]
  Pathway
ErbB signaling pathway
Chemokine signaling pathway
VEGF signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
Interaction
Genomic biomarker: BCR-ABL [HSA:613 25]
Transporter inhibition: ABCB1 [HSA:5243]
Drug interaction
Structure map
Antineoplastics - protein kinases inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE14 Bosutinib
      D09728  Bosutinib hydrate (JAN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Bosutinib
    D09728  Bosutinib hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D09728  Bosutinib hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Tyrosine protein kinases
   Abl family
    Abl
     Bosutinib
      D09728  Bosutinib hydrate (JAN)
   Src family
    Src tyrosine kinase
     Bosutinib
      D09728  Bosutinib hydrate (JAN)
Antineoplastics [br08340.html]
 D09728
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D09728
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09728
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09728
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09728
Orphan drugs in the USA [br08355.html]
 Orphan drugs in the USA
  D09728
Pharmacogenomic biomarkers in FDA drug labels [br08341.html]
 Companion diagnostics
  D09728
BRITE hierarchy
Other DBs
PubChem: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        37
            1   C8x C    19.0400  -18.3400
            2   C8y C    19.0400  -19.7400
            3   C8y C    20.2300  -20.4400
            4   C8y C    21.4900  -19.7400
            5   C8y C    21.4900  -18.3400
            6   N5x N    20.2300  -17.6400
            7   C8x C    22.6800  -20.4400
            8   C8y C    23.8700  -19.7400
            9   C8y C    23.8700  -18.3400
            10  C8x C    22.6800  -17.6400
            11  N1b N    20.2300  -21.8400
            12  O2a O    25.1300  -17.6400
            13  C1b C    26.3200  -18.3400
            14  C8y C    21.4900  -22.5400
            15  C8y C    21.4900  -23.9400
            16  C8x C    22.6800  -24.6400
            17  C8y C    23.8700  -23.9400
            18  C8y C    23.8700  -22.5400
            19  C8x C    22.6800  -21.8400
            20  X   Cl   25.1300  -24.6400
            21  C1b C    27.5100  -17.7100
            22  C1b C    28.7000  -18.4100
            23  N1y N    29.8900  -17.7100
            24  C1x C    31.0800  -18.4100
            25  C1x C    32.3400  -17.7100
            26  N1y N    32.3400  -16.3100
            27  C1x C    31.1500  -15.6100
            28  C1x C    29.8900  -16.3100
            29  O2a O    25.1300  -20.5100
            30  C1a C    26.3200  -19.8100
            31  X   Cl   20.3000  -24.6400
            32  O2a O    25.1300  -21.8400
            33  C1a C    26.3200  -22.6100
            34  C3b C    17.7800  -20.5100
            35  N3a N    16.5900  -21.2100
            36  C1a C    33.5300  -15.6100
            37  O0  O    32.6200  -22.6100
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    9  12 1
            14   12  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32    8  29 1
            33   29  30 1
            34   15  31 1
            35   18  32 1
            36   32  33 1
            37    2  34 1
            38   34  35 3
            39   26  36 1

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